(1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one

C22H31NO5 — CID 162982025

IUPAC(1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
SMILESCC[C@H]1[C@@H]2[C@H](CCCN3[C@@H]([C@@H]4C[C@@H](C)C(=O)O4)CC[C@@H]23)O[C@]12C=C(C)C(=O)O2
InChIInChI=1S/C22H31NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h11-12,14-19H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,18+,19+,22+/m1/s1
InChIKeyUINUUSQOLRQGNF-BDHPXFNWSA-N
MW389.49 g/mol
LogP2.81
Rot. Bonds2

About (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one

(1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one (PubChem CID 162982025) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one.

Molecular Properties

Compound Name(1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
PubChem CID162982025
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
SMILESCC[C@H]1[C@@H]2[C@H](CCCN3[C@@H]([C@@H]4C[C@@H](C)C(=O)O4)CC[C@@H]23)O[C@]12C=C(C)C(=O)O2
InChIInChI=1S/C22H31NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h11-12,14-19H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,18+,19+,22+/m1/s1
InChIKeyUINUUSQOLRQGNF-BDHPXFNWSA-N
XLogP2.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one with MolForge

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Related Compounds

(1S,2R,3S,4R,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
CID 15983991
(2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione
CID 162849613
(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
CID 5320745
(3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 162870990
(3S,5S)-5-[(3S,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 11770498
(1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one
CID 102575927
(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane
CID 158955312
(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 3085457
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 11537361
(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
CID 162997684
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one
CID 162887495

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one?
The IUPAC name of (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one (CID 162982025) is (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one.
What is the SMILES notation for (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one?
The canonical SMILES for (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one is CC[C@H]1[C@@H]2[C@H](CCCN3[C@@H]([C@@H]4C[C@@H](C)C(=O)O4)CC[C@@H]23)O[C@]12C=C(C)C(=O)O2.
What is the InChIKey of (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one?
The InChIKey is UINUUSQOLRQGNF-BDHPXFNWSA-N. The full InChI is InChI=1S/C22H31NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h11-12,14-19H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,18+,19+,22+/m1/s1.
What are the key properties of (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one?
(1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one has a molecular weight of 389.49 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one is sourced from PubChem (CID 162982025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).